smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	257406750	DLVLXOYLQKCAME-FOQGZHGDSA-N	462.407	0.100	10	40	JCCB	endogenous,in-man
O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CCC[C@H]3O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5004181	LZBRZZGMLLMEKI-LTJRKLNXSA-N	472.446	0.067	10	40	JCCB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/NCCN1CCOCC1	20025411	HNDCDOPWUNCXNH-SDNWHVSQSA-N	470.267	0.680	10	40	JCCB	
Cn1c(=O)c2c(nc(NN/C=C3\C(=O)N(Cc4ccc(F)cc4)C(=S)N=C3O)n2C)n(C)c1=O	17195339	XCFZMSBIZXFOEE-WQLSENKSSA-N	486.489	0.194	10	40	JCCB	
Cc1noc(NS(=O)(=O)c2ccc(NC(=S)NC=C3C(=O)NC(=O)NC3=O)cc2)c1C	1637231	UHTVLODLKQMKQV-UHFFFAOYSA-N	464.485	0.629	10	40	JCCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](CC(N)=O)C(=O)O)C2=O)cc1OC	8870142	XPRKWSSLEDRCEY-KYJZABPNSA-N	467.525	0.740	10	40	JCCB	
CC1(C)OCC([N+](=O)[O-])(/[N+]([O-])=N/c2nonc2/N=[N+](\[O-])C2([N+](=O)[O-])COC(C)(C)OC2)CO1	44932693	DOTNWQDIUJCTBQ-IKBKFCNISA-N	476.359	0.769	10	40	JCCB	
Nc1ccc(OC(=O)COC(=O)COCCOCC(=O)OCC(=O)Oc2ccc(N)cc2)cc1	247536826	ABKRDQYAAPENES-UHFFFAOYSA-N	476.438	0.482	10	40	JCCB	
CN1CCN2c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3Cc3ccccc3[C@@H]2C1	1569975876	BIPZSOCAFBEZTQ-TYTICQBYSA-N	456.495	0.355	10	40	JCCB	
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257406752	DLVLXOYLQKCAME-ZVTWKCCJSA-N	462.407	0.100	10	40	JCCB	endogenous,in-man
CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1	253383094	KHUVRRVIZOSFTI-JOLONKIQSA-N	478.450	0.368	10	40	JCCB	biogenic
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(N3CCN(CCO)CC3)nc12	16741406	NJNYUNMJFLRDRF-PTNGSMBKSA-N	489.579	0.403	10	40	JCCB	
COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	16022093	QVUWLWPZWXSCBL-HZNUMKHLSA-N	455.442	0.846	10	40	JCCB	
CN(CCCC(=O)N(CCO)CCO)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	28295616	HQDYHVONUMSTPQ-UHFFFAOYSA-N	474.535	0.676	10	40	JCCB	
C[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O	4349549	DCYOADKBABEMIQ-NKROMHIOSA-N	464.379	0.194	10	40	JCCB	biogenic,in-vitro
CC(C)(O)[C@H]1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3cc(C(=O)O)cc(O)c3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1	49601362	QIYRQEHCCPTEPY-VJOHEAABSA-N	498.481	0.023	10	40	JCCB	biogenic,in-vitro
CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC=C1C(=O)NC(=O)NC1=O	59490007	MJICXLJVAKIUPD-UHFFFAOYSA-N	454.465	0.572	10	40	JCCB	
COCCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	8742641	RSQLAEAEVKRXMF-OWBHPGMISA-N	450.542	0.963	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4/C(=O)N=C(S)N(C)C4=O)ccc3N3CCC[C@@H]32)C1=O	9348840	FYEIXADCHWCRDC-SCOADAFUSA-N	481.534	0.916	10	40	JCCB	
CN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	9429305	MTIYNVHMTDAMHK-HFQYIWAZSA-N	465.466	0.340	10	40	JCCB	
CC(=O)CCc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1	253380692	BJYRNIFAMMOVGW-JOLONKIQSA-N	478.450	0.368	10	40	JCCB	biogenic
Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccc(S(N)(=O)=O)cc1	21463339	WMZKMYQEZJETFK-UHFFFAOYSA-N	470.511	0.372	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3c(ccc(C=C4C(=O)NC(=O)NC4=O)c3Cl)N3CCC[C@H]32)C1=O	9488734	BVFVHMRHAKCFMW-AWEZNQCLSA-N	485.884	0.651	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)N(C)C(=S)N(C)C4=O)ccc3N3CCC[C@H]32)C1=O	9303027	YFUSQDFCSFPIGB-KRWDZBQOSA-N	495.561	0.847	10	40	JCCB	
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	21982919	VJZITPJGSQKZMX-MZVSOFPSSA-N	483.473	0.632	10	40	JCCB	
CC(=O)NCc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575421579	KCORACAIZUAGMH-RTBURBONSA-N	453.542	0.258	10	40	JCCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N3CCC(C(N)=O)CC3)CC2)cc1	1674218889	CDKLCKDTGBNUHV-UHFFFAOYSA-N	453.565	0.054	10	40	JCCB	
C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O	4349550	DCYOADKBABEMIQ-JHZBBGIMSA-N	464.379	0.194	10	40	JCCB	
CN(CC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1)S(=O)(=O)c1ccc(F)cc1	40151062	QBHBGVJPLLGSTG-UHFFFAOYSA-N	469.560	0.997	10	40	JCCB	
CC(=O)CCc1ccc(O[C@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2061000193	BJYRNIFAMMOVGW-KHOWPEFISA-N	478.450	0.368	10	40	JCCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	103844931	BUIUQIGIXIYGGG-KADHNRKRSA-N	478.442	0.989	10	40	JCCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)O	408827951	IBUJETQBVWCPQX-UHFFFAOYSA-N	462.221	0.678	10	40	JCCB	
CN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)N(C)C1=O	9429447	WMLAUFBVKXMHAX-KRWDZBQOSA-N	479.493	0.682	10	40	JCCB	
C[C@@H]1O[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	238767819	ZROGCCBNZBKLEL-RMPKKLJSSA-N	450.396	0.038	10	40	JCCB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)NC1=S	409375414	KLLAYYHACSNIRY-XYOKQWHBSA-N	468.329	0.943	10	40	JCCB	
O=C1CCN2C(=O)C(=C3SC(=S)N(CCC(=O)N4CCN1CC4)C3=O)SC2=S	585680217	DNUJHBXVTVXPPY-UHFFFAOYSA-N	456.596	0.383	10	40	JCCB	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	34553723	SPGCITRFWPBATM-UHFFFAOYSA-N	483.559	0.438	10	40	JCCB	
C[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	4692015	DCYOADKBABEMIQ-FHAIKQJESA-N	464.379	0.194	10	40	JCCB	endogenous,in-man
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O	575426105	MOUDPTKIJLUDQV-IAGOWNOFSA-N	469.541	0.589	10	40	JCCB	
COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCN3CCOCC3)c3ccco3)CC2)cc1	9828972	MNGUHFOKXYCORL-QFIPXVFZSA-N	485.585	0.716	10	40	JCCB	
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1	575425448	FEEFLLJMJOTGHW-LSDHHAIUSA-N	460.917	0.974	10	40	JCCB	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O	504312505	ZVISHGGRQSHCBS-UADFZGMVSA-N	487.505	0.789	10	40	JCCB	biogenic
COc1ccc(N2CCN(C(=O)Cn3nc4ccc(S(=O)(=O)C(C)(C)C)nn4c3=O)CC2)cc1	33268179	ZXFGQXAKYQTQEM-UHFFFAOYSA-N	488.570	0.821	10	40	JCCB	
COC(=O)Cc1c(C)c2ccc(O)c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2oc1=O	95480450	YAVBEELOLZAZCG-OAHLLOKOSA-N	464.540	0.827	10	40	JCCB	
[N-]=[N+]=NCCOCCOCCOCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1857524063	DUTLUBRCOXPZLI-HNNXBMFYSA-N	488.457	0.386	10	40	JCCB	
CCN1C(=O)NC(=O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	9216180	ZHTISWXFFSNQFM-JBXOJTMHSA-N	479.493	0.730	10	40	JCCB	
C[C@@H]1O[C@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@@H]1O	140669683	DCYOADKBABEMIQ-QNGXUURQSA-N	464.379	0.194	10	40	JCCB	endogenous,in-man
CCN1C(=O)NC(=O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	9216181	ZHTISWXFFSNQFM-HKBKRHGFSA-N	479.493	0.730	10	40	JCCB	
CS(=O)(=O)N1CCN(c2ccc3c(c2)CN2CCC[C@H]2C(=O)NCCOCCO3)CC1	643573651	UXCTYBYAHUNAQM-IBGZPJMESA-N	452.577	0.258	10	40	JCCB	
CN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)N(C)C1=O	9429443	WMLAUFBVKXMHAX-QGZVFWFLSA-N	479.493	0.682	10	40	JCCB	
C[C@@H]1O[C@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O	105019195	DCYOADKBABEMIQ-KEFFFNNISA-N	464.379	0.194	10	40	JCCB	endogenous,in-man
COc1ccc(N2CCC(O)(CN3CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C3)CC2)cc1	1615113796	WKVSJAHPJIPPGK-SFHVURJKSA-N	468.620	0.308	10	40	JCCB	
COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc(OC)c1O	49070706	OGOVVRHSMHRFIK-MYEWIJLCSA-N	478.406	0.889	10	40	JCCB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	575426259	PUAFHIQDFAIPTR-QZTJIDSGSA-N	469.541	0.589	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)N=C(S)NC4=O)ccc3N3CCC[C@H]32)C1=O	9348237	NUFTWDSKAQPPFO-HNNXBMFYSA-N	467.507	0.574	10	40	JCCB	
COc1c(O)c(CN2CC[C@@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	79193975	ZVISHGGRQSHCBS-LZKCXYJBSA-N	487.505	0.789	10	40	JCCB	biogenic
CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)N(C)C(=S)N(C)C4=O)ccc3N3CCC[C@@H]32)C1=O	9303025	YFUSQDFCSFPIGB-QGZVFWFLSA-N	495.561	0.847	10	40	JCCB	
COc1ccc(N2CCN(Cc3coc(O)c(CN4CCN(S(C)(=O)=O)CC4)c3=O)CC2)cc1	101373993	RVYBPEPIOXMDGY-UHFFFAOYSA-N	492.598	0.753	10	40	JCCB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@H]1O	575426104	MOUDPTKIJLUDQV-DLBZAZTESA-N	469.541	0.589	10	40	JCCB	
Nc1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccc(N)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	575421447	QMURCHNMXRQFTA-ZDNVTZCJSA-N	476.624	0.500	10	40	JCCB	
C[C@]1(O)COC2(CCN(C(=O)C3=NN(c4ccccc4)C(=O)C3)CC2)C[C@@H]1NS(C)(=O)=O	257293594	QQHYKRLUWQHGMA-PXNSSMCTSA-N	464.544	0.230	10	40	JCCB	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	223880380	ZVISHGGRQSHCBS-GIGPFMAYSA-N	487.505	0.789	10	40	JCCB	
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257406749	DLVLXOYLQKCAME-AFDQJQDHSA-N	462.407	0.100	10	40	JCCB	endogenous,in-man
COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	2365660	XYUCPRJLSIVIBR-IAOKNECISA-N	487.563	0.702	10	40	JCCB	
Cc1cc(C(=O)CN2C(=O)C(=O)N(C)C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	3353467	BJGDYMFBJGNYMO-UHFFFAOYSA-N	488.522	0.718	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3c(ccc(C=C4C(=O)NC(=O)NC4=O)c3Cl)N3CCC[C@@H]32)C1=O	9488731	BVFVHMRHAKCFMW-CQSZACIVSA-N	485.884	0.651	10	40	JCCB	
COc1ccc(-n2nnnc2CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	9570405	XBLNSFLZYMPAMH-UHFFFAOYSA-N	458.500	0.622	10	40	JCCB	
COc1ccc(CCN2C(=O)/C(=C/N[C@@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1OC	20591821	PYBHEAHWXSSUBJ-PCRWRXJSSA-N	451.526	0.274	10	40	JCCB	
COCCN1C(=O)/C(=C\c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	26687061	MAZGSJHGXNWINK-JQIJEIRASA-N	475.596	0.656	10	40	JCCB	
CC(=O)CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1	2061000230	KHUVRRVIZOSFTI-KHOWPEFISA-N	478.450	0.368	10	40	JCCB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1	409185831	QYZARCKICPRFEA-UHFFFAOYSA-N	454.395	0.461	10	40	JCCB	
CCOC(=O)Cn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	57122066	MPQPEWBFNUHVBQ-UHFFFAOYSA-N	470.530	0.328	10	40	JCCB	
COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CCN3CCOCC3)CC2)cc1	12530241	KKRDOPYYOVGFFP-UHFFFAOYSA-N	483.573	0.086	10	40	JCCB	
CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3cc(C(=O)O)cc(O)c3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1	49601365	QIYRQEHCCPTEPY-WFBMPBLPSA-N	498.481	0.023	10	40	JCCB	biogenic,in-vitro
CC(=O)[C@@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	669679075	VJZITPJGSQKZMX-RJJHKTRPSA-N	483.473	0.632	10	40	JCCB	
CC(=O)CCc1ccc(O[C@H]2O[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1	253612003	BJYRNIFAMMOVGW-BYGOBXPBSA-N	478.450	0.368	10	40	JCCB	endogenous,in-man
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1	31158315	JZBHUVGJBWDUSA-RECXWPGBSA-N	462.407	0.059	10	40	JCCB	biogenic,in-vitro
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(N)=O	409227561	ZNPFETNXUGDCKJ-UHFFFAOYSA-N	461.237	0.078	10	40	JCCB	
NC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(CC(=O)O)C2=O)CC1	3667877	XOSVUNNASKSYSR-UKTHLTGXSA-N	473.536	0.682	10	40	JCCB	
C[C@H]1O[C@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	12153442	DCYOADKBABEMIQ-UAUDGOHLSA-N	464.379	0.194	10	40	JCCB	endogenous,in-man
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O	31164099	PTUBUBVQXWVBPI-QJCKQCIOSA-N	478.406	0.497	10	40	JCCB	biogenic,in-vitro
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	238753619	DLVLXOYLQKCAME-DVFPORMJSA-N	462.407	0.100	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4/C(=O)N=C(S)N(C)C4=O)ccc3N3CCC[C@H]32)C1=O	9348841	FYEIXADCHWCRDC-DNXIFWLFSA-N	481.534	0.916	10	40	JCCB	
Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(NC=C3C(=O)NC(=O)NC3=O)cc21	408531798	LRNXJCYXJFKCHP-UHFFFAOYSA-N	475.509	0.865	10	40	JCCB	
COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O	575426258	PUAFHIQDFAIPTR-MSOLQXFVSA-N	469.541	0.589	10	40	JCCB	
O=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c2C(=O)c2c(O)c(S(=O)(=O)O)cc([N+](=O)[O-])c21	4091258	JJRLFGKLVBSIQX-UHFFFAOYSA-N	490.336	0.183	10	40	JCCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](CC(N)=O)C(=O)O)C2=O)cc1OC	8870143	XPRKWSSLEDRCEY-GYBQTFJISA-N	467.525	0.740	10	40	JCCB	
CN1C(=O)NC(=O)/C(=C/c2ccc3c(c2Cl)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	9187860	GUCOREMKAQLVMC-HMVFGEFZSA-N	499.911	0.993	10	40	JCCB	
CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCNC[C@H](O)c1ccc(O)c(O)c1	17107039	DVESNKWJVUEVML-KRWDZBQOSA-N	460.535	0.404	10	40	JCCB	
C[C@H]1C[C@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC=C1C(=O)NC(=O)NC1=O	253572060	PSWRZVGQYBOETK-MNOVXSKESA-N	466.476	0.570	10	40	JCCB	
COc1ccc(CCN2C(=O)/C(=C\N[C@@H]3C=CS(=O)(=O)C3)C(=O)N=C2S)cc1OC	102717088	PYBHEAHWXSSUBJ-JFBXQDQPSA-N	451.526	0.685	10	40	JCCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccc(C)cn3c2=O)SC1=S	8858042	BAZHTIUQCNJLLY-LGMDPLHJSA-N	489.623	0.965	10	40	JCCB	
CC(=O)CCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1	253612024	KHUVRRVIZOSFTI-BYGOBXPBSA-N	478.450	0.368	10	40	JCCB	endogenous,in-man
O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	31156889	REBRERQNUHGTMS-PCGJYRBUSA-N	462.407	0.024	10	40	JCCB	biogenic,in-vitro
O=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c2C(=O)c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c21	4792022	OPZUWDAYFQMSMY-UHFFFAOYSA-N	490.336	0.183	10	40	JCCB	
Cn1c(=O)c2c(nc(NN/C=C3\C(=O)N(c4ccc(Cl)cc4)C(=O)N=C3O)n2C)n(C)c1=O	17195643	PQTDPBWCHNYHSX-FLIBITNWSA-N	472.849	0.548	10	40	JCCB	
COC(=O)C1=C[C@@H](N=[N+]=[N-])[C@H](NC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1	1085195484	ANKWFOHGBMGGAL-VFTHGPRRSA-N	456.408	0.052	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=S)NC4=O)ccc3N3CCC[C@@H]32)C1=O	9429720	OEWZNRXIESSWCG-OAHLLOKOSA-N	482.522	0.075	10	40	JCCB	
COc1ccc(N2CCN(CCn3c(C)cn4c5c(=O)n(C)c(=O)n(C)c5nc34)CC2)cc1	8706222	WIWIHQKGPQTOPB-UHFFFAOYSA-N	451.531	0.826	10	40	JCCB	
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)NC(=O)NC2=O)[C@H](C)C1	59490020	PSWRZVGQYBOETK-GHMZBOCLSA-N	466.476	0.570	10	40	JCCB	
COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	8858092	LIQZOSBZNMIYRY-GFAPJHNFSA-N	487.563	0.702	10	40	JCCB	
Cn1c(=O)c2c(nc(NN/C=C3\C(=O)N(c4ccccc4F)C(=O)N=C3O)n2C)n(C)c1=O	17181053	SIZUBTLVYXCKOB-HJWRWDBZSA-N	456.394	0.034	10	40	JCCB	
O=C1NC(=O)C(=CNc2ccc(Oc3ccc(NC=C4C(=O)NC(=O)NC4=O)cc3)cc2)C(=O)N1	3026304	FRZMAZWTUGUVLR-UHFFFAOYSA-N	476.405	0.803	10	40	JCCB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCOCC1	958317608	JPWRKKWLLCDPGJ-VXKWHMMOSA-N	497.640	0.848	10	40	JCCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OS(C)(=O)=O	20205937	XDBIUVSBUSFYEM-NJCCHOHYSA-N	458.499	0.655	10	40	JCCB	
C[C@H]1O[C@@H](Cc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	4349559	IATNLGKARRDNNV-VQFZERBJSA-N	462.407	0.401	10	40	JCCB	
COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	8858013	VAAXHYZZEZTSJX-FNWMBBJUSA-N	473.536	0.393	10	40	JCCB	
[N-]=[N+]=N[C@@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O	169292613	KTLCZHWMPHUXRA-ATRFCDNQSA-N	492.171	0.135	10	40	JCCB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCOCC1	100035158	JPWRKKWLLCDPGJ-HNSCLNPNSA-N	497.640	0.848	10	40	JCCB	
Cc1cc(C(=O)COC(=O)Cn2cnnn2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	3302302	XJXSISCGELEHFO-UHFFFAOYSA-N	488.526	0.528	10	40	JCCB	
CN(C)c1ccc(/C=c2\c(=O)n(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n23)cc1	9130702	HMHMKIOTVCCOSS-XMHGGMMESA-N	456.506	0.709	10	40	JCCB	
CN1C(=O)NC(=O)/C(=C/c2ccc3c(c2Cl)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	9187345	GUCOREMKAQLVMC-LMRWQKIVSA-N	499.911	0.993	10	40	JCCB	
COc1ccc(N(CCC(N)=O)CC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	8728999	UVAIHJPGOMGFJR-UHFFFAOYSA-N	490.582	0.919	10	40	JCCB	
NC(=O)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]21	102992793	NHXZIQDBDDRLNV-WCLQXYBISA-N	454.395	0.449	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=S)NC4=O)ccc3N3CCC[C@H]32)C1=O	9429721	OEWZNRXIESSWCG-HNNXBMFYSA-N	482.522	0.075	10	40	JCCB	
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1	575425445	FEEFLLJMJOTGHW-CABCVRRESA-N	460.917	0.974	10	40	JCCB	
NC(=O)C[C@]1(C(=O)O)N[C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21	100090063	NHXZIQDBDDRLNV-IAGYGMIVSA-N	454.395	0.449	10	40	JCCB	
O=C1/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1[C@H]1CCS(=O)(=O)C1	9003853	SLHPFJNRJNZYMB-KWJWQAOWSA-N	466.566	0.487	10	40	JCCB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	575426107	MOUDPTKIJLUDQV-SJORKVTESA-N	469.541	0.589	10	40	JCCB	
COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCN3CCOCC3)CC2)cc1	22460919	ZRQKXSBGMHRRHQ-UHFFFAOYSA-N	497.600	0.097	10	40	JCCB	
CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCNC[C@@H](O)c1ccc(O)c(O)c1	1566360	DVESNKWJVUEVML-QGZVFWFLSA-N	460.535	0.404	10	40	JCCB	
CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S	2328978	MABVMEQPUCIMQU-ODUNQGDFSA-N	487.563	0.784	10	40	JCCB	
NC(=O)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21	100090059	NHXZIQDBDDRLNV-OPOADAIRSA-N	454.395	0.449	10	40	JCCB	
COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCN3CCOCC3)c3ccco3)CC2)cc1	9828973	MNGUHFOKXYCORL-JOCHJYFZSA-N	485.585	0.716	10	40	JCCB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O	575426106	MOUDPTKIJLUDQV-IRXDYDNUSA-N	469.541	0.589	10	40	JCCB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)c(O)c3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	20548799	QVUWLWPZWXSCBL-JYISGYRJSA-N	455.442	0.846	10	40	JCCB	
C[C@H]1O[C@H](Cc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	4349562	IATNLGKARRDNNV-QJVMVERNSA-N	462.407	0.401	10	40	JCCB	
CS(=O)(=O)N1CCN(c2ccc3c(c2)CN2CCC[C@@H]2C(=O)NCCOCCO3)CC1	643573652	UXCTYBYAHUNAQM-LJQANCHMSA-N	452.577	0.258	10	40	JCCB	
COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	575426261	PUAFHIQDFAIPTR-ZWKOTPCHSA-N	469.541	0.589	10	40	JCCB	
O=C1NC(=O)C(=CNNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)C(=O)N1	59490012	FOLVAAIYHSXQNV-UHFFFAOYSA-N	452.449	0.326	10	40	JCCB	
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H]1O[C@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	238746435	LFKQVVDFNHDYNK-ICDIAKMUSA-N	478.450	0.132	10	40	JCCB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@@H]3O	8445508	HKNGLRVIYRYQHU-MYODQAERSA-N	456.403	0.725	10	40	JCCB	in-vitro
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3S(=O)(=O)c3cccs3)CC2)cc1	9926846	ZDRCOQVTACNHNG-GOSISDBHSA-N	478.596	0.985	10	40	JCCB	
CN1CCN2c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3Cc3ccccc3[C@H]2C1	1569975877	BIPZSOCAFBEZTQ-VUSMWSEZSA-N	456.495	0.355	10	40	JCCB	
Nc1ccc(CN2[C@@H]3CS(=O)(=O)C[C@H]3N(Cc3ccc(N)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	575421446	QMURCHNMXRQFTA-YSFYHYPLSA-N	476.624	0.500	10	40	JCCB	
COc1ccc(N2CCC(O)(CN3CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C3)CC2)cc1	1615113786	WKVSJAHPJIPPGK-GOSISDBHSA-N	468.620	0.308	10	40	JCCB	
COc1ccc(CCN2C(=O)/C(=C\N[C@H]3C=CS(=O)(=O)C3)C(=O)N=C2S)cc1OC	102717084	PYBHEAHWXSSUBJ-ODUNQGDFSA-N	451.526	0.685	10	40	JCCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(N3CCC(C(N)=O)CC3)nc12	16736352	UNQXGQBFTYJYSP-ZROIWOOFSA-N	487.563	0.990	10	40	JCCB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/NCCN1CCNCC1	19372444	BVQVAJMGIGTETB-SDNWHVSQSA-N	469.283	0.253	10	40	JCCB	
C[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@H]1O	4692013	DCYOADKBABEMIQ-FWOUWLDNSA-N	464.379	0.194	10	40	JCCB	biogenic,in-man
CCN1C(=O)NC(=O)/C(=C\Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	9302800	MGXUGRXBOGYBNK-VMEIHUARSA-N	494.508	0.642	10	40	JCCB	
COc1ccc(CCN2C(=O)/C(=C/N[C@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1OC	20591819	PYBHEAHWXSSUBJ-LFGHMXSPSA-N	451.526	0.274	10	40	JCCB	
COc1ccc(N2CCN(C(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C)CC2)cc1	6444379	XGUHKNGUPHHCPP-UHFFFAOYSA-N	458.544	0.420	10	40	JCCB	
O=C1c2c(O)c(S(=O)(=O)O)c(O)c(S)c2C(=O)c2c(O)c(S(=O)(=O)O)c(O)c(S)c21	4268064	RYPIMSKZHCDSKN-UHFFFAOYSA-N	496.474	0.355	10	40	JCCB	biogenic
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1	575425446	FEEFLLJMJOTGHW-GJZGRUSLSA-N	460.917	0.974	10	40	JCCB	
COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O	575426260	PUAFHIQDFAIPTR-ROUUACIJSA-N	469.541	0.589	10	40	JCCB	
CN1C(=O)C(=Cc2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C(=O)N(C)C1=O	59419060	VBADTHABOYVAOT-UHFFFAOYSA-N	459.459	0.702	10	40	JCCB	
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	8858080	FZAAGYLXCQFSOX-JFBXQDQPSA-N	487.563	0.784	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)N=C(S)NC4=O)ccc3N3CCC[C@@H]32)C1=O	9348235	NUFTWDSKAQPPFO-OAHLLOKOSA-N	467.507	0.574	10	40	JCCB	
Nc1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccc(N)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1	575421434	QMURCHNMXRQFTA-MYGLTJDJSA-N	476.624	0.500	10	40	JCCB	
COC(=O)Cc1c(C)c2ccc(O)c(CN3CCN(S(=O)(=O)N(C)C)CC3)c2oc1=O	95472776	PBQAGJKNPXSTOL-UHFFFAOYSA-N	453.517	0.447	10	40	JCCB	
CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2n1	11025975	YWJAEJVOJQFSTF-UHFFFAOYSA-N	451.538	0.761	10	40	JCCB	
COc1ccc(N2CCN(C(=O)Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)CC2)cc1	12534606	DOWJFCWNQMOGEI-UHFFFAOYSA-N	460.556	0.990	10	40	JCCB	
CCN1C(=O)/C(=C\c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(OC)c2)SC1=S	85876748	VCOHZAWDBJQCFE-CIWVFNKJSA-N	457.526	0.095	10	40	JCCB	biogenic
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	103844939	BUIUQIGIXIYGGG-SSUFTNFISA-N	478.442	0.989	10	40	JCCB	
CCNc1nc(NCC)n2c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc2n1	3224409	UDDQPZOCSVYFPC-UHFFFAOYSA-N	479.592	0.481	10	40	JCCB	
CCOC(=O)Cn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56895998	GPNOFBAXHJHGEI-UHFFFAOYSA-N	456.503	0.317	10	40	JCCB	
O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)N[C@H]1CCS(=O)(=O)C1	9612668	LKKMJWCSUFGYGA-NSHDSACASA-N	472.431	0.830	10	40	JCCB	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O	504312504	ZVISHGGRQSHCBS-SWIPTCMYSA-N	487.505	0.789	10	40	JCCB	biogenic
C[C@@H]1O[C@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O	35092275	DCYOADKBABEMIQ-YIFFCZEQSA-N	464.379	0.194	10	40	JCCB	endogenous,in-man
O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)N[C@@H]1CCS(=O)(=O)C1	9612667	LKKMJWCSUFGYGA-LLVKDONJSA-N	472.431	0.830	10	40	JCCB	
O=C1C(=[N+]=Nc2ccc(S(=O)(=O)O)cc2)C(=C(O)O)NN1c1ccc(S(=O)(=O)O)cc1	409415720	LJBGRBQJPZVCBQ-UHFFFAOYSA-O	469.433	0.749	10	40	JCCB	
COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O	59889551	CWFNMDSZRBSJPP-UHFFFAOYSA-N	481.553	0.897	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(N/C=C4\C(=O)NC(=S)N(C)C4=O)ccc3N3CCC[C@H]32)C1=O	9433873	RLMRGGMFPSUTHZ-UKYUDJEDSA-N	496.549	0.417	10	40	JCCB	
O=C1CCN2C(=O)/C(=C3\SC(=S)N(CCC(=O)N4CCN1CC4)C3=O)SC2=S	101002444	DNUJHBXVTVXPPY-VAWYXSNFSA-N	456.596	0.383	10	40	JCCB	
COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2)nc(OC)n1	3066996	FUKOODDDPVUEHZ-UHFFFAOYSA-N	464.485	0.121	10	40	JCCB	
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)NC(=O)NC2=O)[C@@H](C)C1	253572061	PSWRZVGQYBOETK-QWRGUYRKSA-N	466.476	0.570	10	40	JCCB	
Cn1c(=O)c2c(nc(NN/C=C3\C(=O)NC(=O)N(c4cccc5ccccc45)C3=O)n2C)n(C)c1=O	9329295	QBFOUODKJHEGKD-SDNWHVSQSA-N	488.464	0.207	10	40	JCCB	
C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@H]1O	4692014	DCYOADKBABEMIQ-CKOXMKBKSA-N	464.379	0.194	10	40	JCCB	biogenic,in-man
Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)c(=O)n(C)c1=O	9140294	RTYQHIMORZJZBT-UHFFFAOYSA-N	492.400	0.390	10	40	JCCB	
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)NC(=O)NC2=O)[C@H](C)C1	59490021	PSWRZVGQYBOETK-WDEREUQCSA-N	466.476	0.570	10	40	JCCB	
CN(/N=N/c1nonc1NCNc1nonc1/N=N/N(C)c1nonc1N)c1nonc1N	100927259	SAXATHXOYCETMW-CTVDDJEBSA-N	462.355	0.135	10	40	JCCB	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	8858081	FZAAGYLXCQFSOX-ODUNQGDFSA-N	487.563	0.784	10	40	JCCB	
Cc1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	84080278	SEPHADAVVXMQBN-UHFFFAOYSA-N	473.599	0.820	10	40	JCCB	
Cc1cc(C(=O)CN2C(=O)CNC2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	9513248	DWFJTICRHZTJLV-UHFFFAOYSA-N	460.512	0.850	10	40	JCCB	
O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CCC[C@@H]3O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5004178	LZBRZZGMLLMEKI-BJLBJFJJSA-N	472.446	0.067	10	40	JCCB	
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257406751	DLVLXOYLQKCAME-KIWDYCEFSA-N	462.407	0.100	10	40	JCCB	endogenous,in-man
[N-]=[N+]=NCCOCCOCCOCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1857524064	DUTLUBRCOXPZLI-OAHLLOKOSA-N	488.457	0.386	10	40	JCCB	
CNC(=O)NC(=O)Cn1c(=O)/c(=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)s/c1=C/C(=O)C(C)(C)C	33450217	HLTJJEKRIOVMQD-WJEOPBEZSA-N	489.554	0.564	10	40	JCCB	
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3S(=O)(=O)c3cccs3)CC2)cc1	9926847	ZDRCOQVTACNHNG-SFHVURJKSA-N	478.596	0.985	10	40	JCCB	
CC(=O)OC[C@H]1O[C@@H](c2nnc(CN=[N+]=[N-])o2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	33414723	QAQQJCDTLOIZEK-DZQJYWQESA-N	455.380	0.678	10	40	JCCB	
O=C1/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	9003852	SLHPFJNRJNZYMB-NASPGAHYSA-N	466.566	0.487	10	40	JCCB	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	79193971	ZVISHGGRQSHCBS-FOMMOHAESA-N	487.505	0.789	10	40	JCCB	biogenic
CCOC(=O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/NCC(=O)NCC(=O)O)SC1=S	618255045	NYSGLBISDQDTBV-CKXDQPNJSA-N	451.526	0.653	10	40	JCCB	
NC(=O)COc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br	409218806	HFXAQMQNYQBCOX-UHFFFAOYSA-N	463.107	0.990	10	40	JCCB	
COCc1cc(=O)n(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(N2CCOCC2)n1	67219899	WMSTURDKSGDSJC-UHFFFAOYSA-N	457.531	0.584	10	40	JCCB	
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	34071594	VJZITPJGSQKZMX-QDDDXDKRSA-N	483.473	0.632	10	40	JCCB	
O=C(O)Cc1cccc(C(=O)c2ccc(Br)cc2)c1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	77273818	MYPFOYDRLGWLCK-LNCSSOGTSA-N	496.310	0.519	10	40	JCCB	in-vitro
CCN1C(=O)NC(=O)/C(=C\Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	9433844	MGXUGRXBOGYBNK-OKACTXMXSA-N	494.508	0.642	10	40	JCCB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	1093676	GGTJUDSVLQQWRX-UHFFFAOYSA-N	482.453	0.205	10	40	JCCB	
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	22049019	VJZITPJGSQKZMX-GGEVJYEVSA-N	483.473	0.632	10	40	JCCB	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	170622022	ZVISHGGRQSHCBS-LDXCKNNPSA-N	487.505	0.789	10	40	JCCB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	16022092	QVUWLWPZWXSCBL-ZMHGRXQUSA-N	455.442	0.846	10	40	JCCB	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1OC2=O	504312500	ZVISHGGRQSHCBS-IFFAPOFISA-N	487.505	0.789	10	40	JCCB	biogenic
COC(=O)Cc1c(C)c2ccc(O)c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2oc1=O	95480451	YAVBEELOLZAZCG-HNNXBMFYSA-N	464.540	0.827	10	40	JCCB	
O=C1NC(=O)C(=CNC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1	1637582	XQISUPXVNRBXPU-UHFFFAOYSA-N	452.499	0.480	10	40	JCCB	
NC(=O)COc1c(Br)cc(Br)cc1C=C1C(=O)NC(=S)NC1=O	409255181	HIAPINJKPCUDCW-UHFFFAOYSA-N	463.107	0.990	10	40	JCCB	
COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	20548801	QVUWLWPZWXSCBL-NSNOHRKYSA-N	455.442	0.846	10	40	JCCB	
COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	2712511	LIQZOSBZNMIYRY-CKXDQPNJSA-N	487.563	0.702	10	40	JCCB	
O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CCC[C@@H]3O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5004180	LZBRZZGMLLMEKI-SXKDVJDWSA-N	472.446	0.067	10	40	JCCB	
CN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	9009847	MTIYNVHMTDAMHK-DKGMDFAASA-N	465.466	0.340	10	40	JCCB	
CC(=O)CCc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1	253612025	KHUVRRVIZOSFTI-RCDUEUHRSA-N	478.450	0.368	10	40	JCCB	endogenous,in-man
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/NCC(=O)NCC(=O)O)SC1=S	618255046	NYSGLBISDQDTBV-GFAPJHNFSA-N	451.526	0.653	10	40	JCCB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(N/C=C4\C(=O)NC(=S)N(C)C4=O)ccc3N3CCC[C@@H]32)C1=O	9433872	RLMRGGMFPSUTHZ-WSYSLRRZSA-N	496.549	0.417	10	40	JCCB	
COc1cc(N2C(=O)/C(=C/NCCN3CCOCC3)C(=O)NC2=S)cc(OC)c1OC	20477129	MZHYTQNQHMXIQQ-WYMLVPIESA-N	450.517	0.266	10	40	JCCB	
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	3780800	VJZITPJGSQKZMX-XDPRQOKASA-N	483.473	0.632	10	40	JCCB	world
COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	9360691	XYUCPRJLSIVIBR-HRYODUOUSA-N	487.563	0.702	10	40	JCCB	
C[C@@H]1O[C@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	43465458	DCYOADKBABEMIQ-NAIPMILOSA-N	464.379	0.194	10	40	JCCB	endogenous,in-man
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC2=O	504312506	ZVISHGGRQSHCBS-VPQSVGKJSA-N	487.505	0.789	10	40	JCCB	biogenic
CC(=O)NCc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575421570	KCORACAIZUAGMH-MOPGFXCFSA-N	453.542	0.258	10	40	JCCB	
COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1	65749027	ANKWFOHGBMGGAL-IIHMKKKESA-N	456.408	0.052	10	40	JCCB	
CN(c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1	16188738	JLMVVRPIUGOZFK-UHFFFAOYSA-N	459.418	0.953	10	40	JCCB	
NC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CC(=O)O)C2=O)CC1	16734233	XOSVUNNASKSYSR-LCYFTJDESA-N	473.536	0.682	10	40	JCCB	
CN1CCN(N/C=C2\C(=O)N=C(O)N(c3ccc(I)cc3)C2=O)CC1	17196629	QGUHEKCABAOHER-JLHYYAGUSA-N	455.256	0.714	10	40	JCCB	
Nc1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccc(N)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	575421445	QMURCHNMXRQFTA-URSFVKLHSA-N	476.624	0.500	10	40	JCCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OS(C)(=O)=O	41077835	AQSVQTMHKORACN-NJCCHOHYSA-N	458.499	0.655	10	40	JCCB	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O	616581888	DVJMSIRMVCBUTE-UHFFFAOYSA-N	453.489	0.514	10	40	JCCB	
C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	4692016	DCYOADKBABEMIQ-MZELJGDSSA-N	464.379	0.194	10	40	JCCB	endogenous,in-man
Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(=O)n2c1	16735669	VITFWTMYLRPAER-ZSOIEALJSA-N	487.563	0.990	10	40	JCCB	
CN(C)c1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(CC(=O)NC(N)=O)c2=O)cc1[N+](=O)[O-]	102923285	HCYUYIGVPXRFQI-HJSNDYAYSA-N	475.527	0.303	10	40	JCCB	
NC(=O)C[C@]1(C(=O)O)N[C@@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21	15218516	NHXZIQDBDDRLNV-JJDSTIRJSA-N	454.395	0.449	10	40	JCCB	
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1	575425447	FEEFLLJMJOTGHW-HUUCEWRRSA-N	460.917	0.974	10	40	JCCB	
COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	2193767	VAAXHYZZEZTSJX-VWLVURMCSA-N	473.536	0.393	10	40	JCCB	
CC(=O)NCc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575421578	KCORACAIZUAGMH-RBUKOAKNSA-N	453.542	0.258	10	40	JCCB	
NC(=O)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21	15218520	NHXZIQDBDDRLNV-WOYCLPQFSA-N	454.395	0.449	10	40	JCCB	
O=C(O)CCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	16732635	RSMNZHZRTXTNLV-SQFISAMPSA-N	489.579	0.485	10	40	JCCB	
O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CCC[C@H]3O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5004179	LZBRZZGMLLMEKI-RZNRAPNUSA-N	472.446	0.067	10	40	JCCB	
Cc1c(NC(=O)CN(/N=N/c2nonc2N)c2nonc2N)c(=O)n(-c2ccccc2)n1C	59488301	WIJRSZHSZLQOJS-YYADALCUSA-N	454.411	0.559	10	40	JCCB	
CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)NC(=O)NC2=O)CC1	59490015	SSVCMYOHVAYHPX-UHFFFAOYSA-N	452.449	0.182	10	40	JCCB	
O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NCCN1C(=O)CSC1=S	9512150	IQGFWFDJNYUTRG-UHFFFAOYSA-N	468.513	0.565	10	40	JCCB	
COc1c(O)c(CN2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	223880321	ZVISHGGRQSHCBS-UELOJPDTSA-N	487.505	0.789	10	40	JCCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(N)=O	409225123	PCUBJMKKXJPZRS-UHFFFAOYSA-N	459.196	0.303	10	40	JCCB	
CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S	8858014	MABVMEQPUCIMQU-JFBXQDQPSA-N	487.563	0.784	10	40	JCCB	
CC(=O)NCc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575421577	KCORACAIZUAGMH-OALUTQOASA-N	453.542	0.258	10	40	JCCB	
CC(=O)CCc1ccc(O[C@@H]2O[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1	253612004	BJYRNIFAMMOVGW-RCDUEUHRSA-N	478.450	0.368	10	40	JCCB	endogenous,in-man
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	21982914	VJZITPJGSQKZMX-WZZYUTNUSA-N	483.473	0.632	10	40	JCCB